Mrv1533004251516312D
11 11 0 0 0 0 999 V2000
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
3 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
M CHG 1 11 -1
M END
> <DATABASE_ID>
MMDBc0054274
> <DATABASE_NAME>
MIME
> <SMILES>
COC1=CC=C(C=C1)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1
> <INCHI_KEY>
ZEYHEAKUIGZSGI-UHFFFAOYSA-M
> <FORMULA>
C8H7O3
> <MOLECULAR_WEIGHT>
151.142
> <EXACT_MASS>
151.040067665
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
14.526591479200807
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-methoxybenzoate
> <ALOGPS_LOGP>
1.06
> <JCHEM_LOGP>
1.4731574583333336
> <ALOGPS_LOGS>
-1.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.366688111140357
> <JCHEM_PKA_STRONGEST_BASIC>
-4.845611234615028
> <JCHEM_POLAR_SURFACE_AREA>
49.36
> <JCHEM_REFRACTIVITY>
50.6145
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.53e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methoxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$